Zr6Co20GeAs12

High-Entropy Materials HEA

MP-ID: mp-3294444 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Zr6Co20GeAs12

MP-ID

mp-3294444

Elements

Sites

Density

8.5599

g/cm³

Volume

523.33

Å³

Cell a

12.7568

Cell b

12.7568

Cell c

3.7133

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.00	11.0477	1.0	(1,0,-1,0)
25.30	3.5198	1.9	(1,0,-1,1)
29.14	3.0641	3.0	(4,-1,-3,0)
32.26	2.7748	4.7	(3,-1,-2,1)
32.42	2.7619	6.1	(4,0,-4,0)
34.30	2.6148	12.6	(3,0,-3,1)
35.42	2.5345	9.2	(5,-2,-3,0)
37.16	2.4194	26.8	(4,-2,-2,1)
37.30	2.4108	6.8	(5,-1,-4,0)
38.08	2.3634	100.0	(4,-1,-3,1)
40.71	2.2161	13.4	(4,0,-4,1)
40.84	2.2096	2.3	(5,0,-5,0)
42.52	2.1261	1.2	(6,-3,-3,0)
43.22	2.0934	15.3	(5,-2,-3,1)
43.34	2.0878	8.0	(6,-2,-4,0)
44.82	2.0220	10.3	(5,-1,-4,1)
45.73	1.9842	12.0	(6,-1,-5,0)
47.91	1.8988	1.7	(5,0,-5,1)
49.07	1.8566	35.0	(0,0,0,2)
49.39	1.8451	1.4	(6,-3,-3,1)
50.13	1.8199	21.0	(6,-2,-4,1)
50.23	1.8162	1.4	(7,-3,-4,0)
51.67	1.7691	42.3	(7,-2,-5,0)
52.27	1.7500	10.2	(6,-1,-5,1)

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Energy Properties

Formation Energy/atom

-0.49903

eV/atom

Energy/atom

-15.66687

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6669

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

0.2911

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.2002

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.017580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.513

Element Family

3d-TM

Solute Fraction

0.487

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0870

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0377

J/mol·K

Ω Parameter

1.0888

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2730

smaller = more stable mixing

VEC

6.256

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.285

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7841

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294444

Reference Citation

The crystal structure and related material properties of Zr6Co20GeAs12 were obtained from the Materials Project database (MP-ID: mp-3294444, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Zr6Co20GeAs12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.75681676
_cell_length_b   12.75681716
_cell_length_c   3.71328279
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999898
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Co20GeAs12
_chemical_formula_sum   'Zr6 Co20 Ge1 As12'
_cell_volume   523.32720201
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.80626839  0.28477022  0.50000000  1.0
  Zr  Zr1  1  0.71522978  0.52149818  0.50000000  1.0
  Zr  Zr2  1  0.47850182  0.19373161  0.50000000  1.0
  Zr  Zr3  1  0.19623993  0.71801874  0.00000000  1.0
  Zr  Zr4  1  0.28198126  0.47822218  0.00000000  1.0
  Zr  Zr5  1  0.52177782  0.80376007  0.00000000  1.0
  Co  Co6  1  0.41927394  0.98091789  0.00000000  1.0
  Co  Co7  1  0.01908211  0.43835705  0.00000000  1.0
  Co  Co8  1  0.58261313  0.01920681  0.50000000  1.0
  Co  Co9  1  0.56164295  0.58072606  0.00000000  1.0
  Co  Co10  1  0.98079319  0.56340832  0.50000000  1.0
  Co  Co11  1  0.92805380  0.07995418  0.50000000  1.0
  Co  Co12  1  0.15190039  0.07194620  0.50000000  1.0
  Co  Co13  1  0.92004582  0.84809961  0.50000000  1.0
  Co  Co14  1  0.09760805  0.89241057  0.00000000  1.0
  Co  Co15  1  0.79480252  0.90239195  0.00000000  1.0
  Co  Co16  1  0.10758943  0.20519748  0.00000000  1.0
  Co  Co17  1  0.33333300  0.66666700  0.50000000  1.0
  Co  Co18  1  0.66666700  0.33333300  0.00000000  1.0
  Co  Co19  1  0.67827387  0.74502204  0.50000000  1.0
  Co  Co20  1  0.25497796  0.93325082  0.50000000  1.0
  Co  Co21  1  0.92607761  0.67902285  0.00000000  1.0
  Co  Co22  1  0.32097715  0.24705476  0.00000000  1.0
  Co  Co23  1  0.75294524  0.07392239  0.00000000  1.0
  Co  Co24  1  0.43659168  0.41738687  0.50000000  1.0
  Co  Co25  1  0.06674918  0.32172613  0.50000000  1.0
  Ge  Ge26  1  0.00000000  0.00000000  0.00000000  1.0
  As  As27  1  0.23137963  0.28854571  0.50000000  1.0
  As  As28  1  0.71145429  0.94283292  0.50000000  1.0
  As  As29  1  0.05716708  0.76862037  0.50000000  1.0
  As  As30  1  0.76708414  0.71107174  0.00000000  1.0
  As  As31  1  0.28892826  0.05601340  0.00000000  1.0
  As  As32  1  0.47315387  0.61313690  0.50000000  1.0
  As  As33  1  0.38686310  0.86001597  0.50000000  1.0
  As  As34  1  0.85956003  0.47488662  0.00000000  1.0
  As  As35  1  0.52511338  0.38467342  0.00000000  1.0
  As  As36  1  0.61532658  0.14043997  0.00000000  1.0
  As  As37  1  0.94398660  0.23291586  0.00000000  1.0
  As  As38  1  0.13998403  0.52684613  0.50000000  1.0

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